2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane

C46H31N3OS — CID 142570325

IUPAC2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane
SMILESCC.c1ccc(-c2nc(-n3c4cc5ccccc5cc4c4cccc(-c5cccc6c5oc5ccccc56)c43)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C44H25N3OS.C2H6/c1-2-12-26(13-3-1)39-43-40(34-17-7-9-23-38(34)49-43)46-44(45-39)47-36-25-28-15-5-4-14-27(28)24-35(36)31-19-10-18-30(41(31)47)33-21-11-20-32-29-16-6-8-22-37(29)48-42(32)33;1-2/h1-25H;1-2H3
InChIKeyMDVCPXLMLTVTHL-UHFFFAOYSA-N
MW673.84 g/mol
LogP13.35
Rot. Bonds3

About 2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane

2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane (PubChem CID 142570325) has the molecular formula C46H31N3OS and a molecular weight of 673.84 g/mol. Its IUPAC name is 2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane.

Molecular Properties

Compound Name2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane
PubChem CID142570325
Molecular FormulaC46H31N3OS
Molecular Weight673.84 g/mol
Exact Mass673.22
IUPAC Name2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane
SMILESCC.c1ccc(-c2nc(-n3c4cc5ccccc5cc4c4cccc(-c5cccc6c5oc5ccccc56)c43)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C44H25N3OS.C2H6/c1-2-12-26(13-3-1)39-43-40(34-17-7-9-23-38(34)49-43)46-44(45-39)47-36-25-28-15-5-4-14-27(28)24-35(36)31-19-10-18-30(41(31)47)33-21-11-20-32-29-16-6-8-22-37(29)48-42(32)33;1-2/h1-25H;1-2H3
InChIKeyMDVCPXLMLTVTHL-UHFFFAOYSA-N
XLogP13.35
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.84
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-dibenzofuran-2-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142571288
4-dibenzofuran-4-yl-5-(4-phenylquinazolin-2-yl)benzo[b]carbazole
CID 142570823
4-dibenzofuran-4-yl-5-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]benzo[b]carbazole
CID 142570275
12-(8-naphthalen-1-yl-15-phenyl-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-[1]benzofuro[2,3-a]carbazole
CID 170371922
4-(3-dibenzofuran-4-ylphenyl)-5-(4-phenylquinazolin-2-yl)benzo[b]carbazole;propane
CID 142569467
21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 159443121
2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 159152089
4-dibenzofuran-4-yl-5-(3-phenylquinoxalin-2-yl)benzo[b]carbazole
CID 142569867
4-dibenzofuran-4-yl-5-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]benzo[b]carbazole
CID 142570342
4-dibenzofuran-4-yl-5-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzo[b]carbazole;methane
CID 142571046
24-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 154593179
2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142571900

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane?
The IUPAC name of 2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane (CID 142570325) is 2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane.
What is the SMILES notation for 2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane?
The canonical SMILES for 2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane is CC.c1ccc(-c2nc(-n3c4cc5ccccc5cc4c4cccc(-c5cccc6c5oc5ccccc56)c43)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane?
The InChIKey is MDVCPXLMLTVTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3OS.C2H6/c1-2-12-26(13-3-1)39-43-40(34-17-7-9-23-38(34)49-43)46-44(45-39)47-36-25-28-15-5-4-14-27(28)24-35(36)31-19-10-18-30(41(31)47)33-21-11-20-32-29-16-6-8-22-37(29)48-42(32)33;1-2/h1-25H;1-2H3.
What are the key properties of 2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane?
2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane has a molecular weight of 673.84 g/mol, XLogP of 13.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane is sourced from PubChem (CID 142570325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).